S—H Bond Dissociation Enthalpies in para- and meta-Substituted Thiophenols: Correlation with Thiophenolic C—S Bond Length
نویسندگان
چکیده
منابع مشابه
Carbon–hydrogen bond dissociation enthalpies in ethers: a theoretical study
Density functional theory calculations based on different representations of the exchange-correlation functional (BLYP, B3LYP, B3PW91, mPW1PW91, B1LYP, BHandHLYP, BHandH, and B3P86) were carried out to predict C–H bond dissociation enthalpies in selected ethers (dimethyl ether, tetrahydrofuran (thf), and 1,4-dioxane), and some related molecules. Comparison with available experimental informatio...
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ژورنال
عنوان ژورنال: Acta Chimica Slovaca
سال: 2012
ISSN: 1337-978X
DOI: 10.2478/v10188-012-0006-2